Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51375
- Core Entity Id
- 94386
- Source Entity Count
- 1
- Preferred Name
- 3-Oxo-19Α-Hydroxyurs-12-En-28-Oic Acid
- Name En
- Pubchem Id
- 12314449
- Smiles Canonical
- CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O
- Molecular Formula
- C28H26O17
- Molecular Weight
- 634.5400
- Inchikey
- KQTSQSVDAUIWJH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)
- Isomeric Smiles
- Cas Id
- Ob Score
- 3.0137
- Mol Logp
- 5.6000
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 74.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxo-19Α-Hydroxyurs-12-En-28-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-oxo-19α-hydroxy-urs-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxo-19α-hydroxyurs-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地榆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Burnet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-oxo-19α-hydroxy-urs-12-en-28-oic acid地榆DI YUGarden Burnet
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN038581TCMBANKIN060538
Etcm Ingredient
3-oxo-19α-hydroxy-urs-12-en-28-oic acid3-oxo-19α-hydroxyurs-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-839B7DB87F20ITX-INGREDIENT-F04FC50F2A04ITX-INGREDIENT-FFED3F9E8BD2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1(C)O)C)C(=O)O
Version
v1,v2
Ob Score
3.0137206923.013721
Suppress
0
Tcm Name
地榆
Tcm Name2
DI YU
Mol2 Path
/TCM_database/2007_3d_all/16358.mol2
Reference
2955, 4106
Tcm Name En
Garden Burnet
Molecule Weight
634.54
Molecular Weight
470.340634.120
Molecular Weight
634.54
Molecule Formula
C30H46O4
Molecular Formula
C28H26O17C30H46O4
Molecular Formula
C30H46O4
Fda Maximum Daily Dose (Fdamdd)
0.0060.837
Quantitative Estimate Of Drug Likeness（Qed）
0.0920.434